5-Propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
Basic information
- CAS
667436-13-7- Standard SMILES
CCCC1CCc2sc(C(=O)O)cc2C1- InChIKey
MEDWTNRKBDWLPG-UHFFFAOYSA-N- Molecular formula
- C12H16O2S
- Average molar mass
- 224.32 g/mol
- Monoisotopic mass
- 224.08710092
Names & identifiers
- Preferred name
- 5-Propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
- IUPAC
- 5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
- English name
- AKOS B018459
- Molecular formula
- C12H16O2S
- Molecular weight
- 224.32
Names & synonyms
667436-13-75-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acidDTXSID60407394RefChem:304726DTXCID10358246840-473-85-propyl-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acidMFCD03900514AKOS B0184595-propyl-4,5,6,7-tetrahydrobenzothiophene-2-carboxylic AcidSTK441865AKOS000307344
Show more names
ART-CHEM-BB B018459CHEMBRDG-BB 30184595-PROPYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACIDBenzo[b]thiophene-2-carboxylic acid, 4,5,6,7-tetrahydro-5-propyl-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid(SALTDATA: FREE)
BS-38390DB-207187CS-0067201ST50846010D73369F3078995-Propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylicacid5-propyl-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylicacid
Database identifiers
- CAS
667436-13-7- PubChem CID
- 4999705
- DTXSID
DTXSID60407394- EC Number
- 840-473-8
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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Related reactions
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Compound notes
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